5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine

C23H22FN5O — CID 73254140

IUPAC5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine
SMILESCN1CCCN(c2nc(-c3ccc(F)cc3)nc3nc(-c4ccccc4)oc23)CC1
InChIInChI=1S/C23H22FN5O/c1-28-12-5-13-29(15-14-28)22-19-21(27-23(30-19)17-6-3-2-4-7-17)25-20(26-22)16-8-10-18(24)11-9-16/h2-4,6-11H,5,12-15H2,1H3
InChIKeyFMRINDUXYMQJAM-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.23
Rot. Bonds3

About 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine

5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine (PubChem CID 73254140) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine
PubChem CID73254140
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine
SMILESCN1CCCN(c2nc(-c3ccc(F)cc3)nc3nc(-c4ccccc4)oc23)CC1
InChIInChI=1S/C23H22FN5O/c1-28-12-5-13-29(15-14-28)22-19-21(27-23(30-19)17-6-3-2-4-7-17)25-20(26-22)16-8-10-18(24)11-9-16/h2-4,6-11H,5,12-15H2,1H3
InChIKeyFMRINDUXYMQJAM-UHFFFAOYSA-N
XLogP4.23
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine?
The IUPAC name of 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine (CID 73254140) is 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine is CN1CCCN(c2nc(-c3ccc(F)cc3)nc3nc(-c4ccccc4)oc23)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine?
The InChIKey is FMRINDUXYMQJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/c1-28-12-5-13-29(15-14-28)22-19-21(27-23(30-19)17-6-3-2-4-7-17)25-20(26-22)16-8-10-18(24)11-9-16/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine?
5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine has a molecular weight of 403.46 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-7-(4-methyl-1,4-diazepan-1-yl)-2-phenyl-[1,3]oxazolo[4,5-d]pyrimidine is sourced from PubChem (CID 73254140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).